Chemical Components in the PDB

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JIP : Summary

Code

JIP

One-letter code

X

Molecule name

N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-N,1-dimethyl-3-phenyl-1H-1,2,4-triazol-5-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)methyl]-~{N},2-dimethyl-5-phenyl-1,2,4-triazol-3-amine

Formula

C18 H20 N8

Formal charge

0

Molecular weight

348.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(nc1N(C)Cc1nc2c(C)ncc(C)n2n1)c1ccccc1
SMILES CACTVS 3.385 CN(Cc1nn2c(C)cnc(C)c2n1)c3nc(nn3C)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CN(C)c3nc(nn3C)c4ccccc4)C
Canonical SMILES CACTVS 3.385 CN(Cc1nn2c(C)cnc(C)c2n1)c3nc(nn3C)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CN(C)c3nc(nn3C)c4ccccc4)C

IUPAC InChI

InChI=1S/C18H20N8/c1-12-10-19-13(2)17-20-15(22-26(12)17)11-24(3)18-21-16(23-25(18)4)14-8-6-5-7-9-14/h5-10H,11H2,1-4H3

IUPAC InChI key

MWWCLUMIQIEDRW-UHFFFAOYSA-N
JIP

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-14

Status

Released

Obsoleted

Not Assigned